N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 647880
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)C(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C17H18F3N3O2/c1-22-9-11(8-21-22)10-23(14-6-7-14)16(25)15(24)12-2-4-13(5-3-12)17(18,19)20/h2-5,8-9,14-15,24H,6-7,10H2,1H3
• InChIKey: JZEPRERMGDDOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: N-cyclopropyl-2-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.415376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.031911
• LogD (pH = 7.4): 2.0319862
• Log P: 2.0319912
• 摩尔折射率: 97.0203 cm^3
• 极化性: 31.789486 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.78
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5